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ASINEX-ZINC04160469

 MMsINC code: MMs00311922
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)C1CCCC1)NCCCC
InChI:   InChI=1/C21H27N3O3S/c1-2-3-8-22-21(28)24(16-6-4-5-7-16)12-15-9-14-10-18-19(27-13-26-18)11-17(14)23-20(15)25/h9-11,16H,2-8,12-13H2,1H3,(H,22,28)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -5.54138  SlogP: 3.67  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564262  Sterimol/B1: 2.70027  Sterimol/B2: 2.88456  Sterimol/B3: 4.99572
  Sterimol/B4: 8.96521  Sterimol/L: 18.355 
 
 Surface and Volume Properties
  Accessible surface: 644.785  Positive charged surface: 441.26  Negative charged surface: 203.525  Volume: 380.375
  Hydrophobic surface: 459.054  Hydrophilic surface: 185.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.